fluopimomide_CONF16_gas

Title:	fluopimomide_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396843
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF16_gas
Cl	3.857695	2.724699	-1.111825
F	-3.834730	2.653382	0.258022
F	-1.343485	-1.133834	-0.977012
F	-3.536646	-2.641697	-0.808465
F	-6.031944	1.130103	0.462856
F	4.759443	-2.946913	1.460254
F	5.663583	-2.396072	-0.414671
F	6.250470	-1.392649	1.391169
O	-5.991013	-1.472218	-0.108005
O	-1.384316	2.628683	-1.348941
N	-0.217650	1.330565	0.086465
N	1.879838	-0.176232	0.670114
C	1.054722	1.934633	-0.188160
C	2.171380	0.956116	0.056706
C	-2.522268	0.805135	-0.358883
C	-1.324996	1.685373	-0.595740
C	3.481900	1.234466	-0.339813
C	4.140922	-0.885056	0.516933
C	-3.746899	1.360447	-0.013887
C	-2.486074	-0.555984	-0.610298
C	4.475060	0.306115	-0.114937
C	-4.843506	-0.786529	-0.168987
C	-3.619922	-1.342457	-0.525051
C	-4.881314	0.580308	0.099002
C	2.824660	-1.076792	0.898129
C	5.204445	-1.915507	0.744502
C	-6.049067	-2.616438	0.731743
H	1.220922	2.827423	0.426981
H	1.079603	2.280900	-1.223660
H	-0.203845	0.502761	0.662482
H	5.489243	0.512416	-0.431472
H	2.507387	-1.980208	1.402847
H	-5.494225	-2.464298	1.660481
H	-5.675464	-3.510290	0.232649
H	-7.098823	-2.763960	0.975053

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.719889
F2	C19	1.324134
F3	C20	1.331878
F4	C23	1.332397
F5	C24	1.326127
F6	C26	1.331963
F7	C26	1.336201
F8	C26	1.336311
O9	C22	1.338156
O9	C27	1.420488
O10	C16	1.208579
N11	C13	1.435008
N11	H30	1.008586
N11	C16	1.348150
N12	C25	1.325024
N12	C14	1.320408
C13	H28	1.096857
C13	C14	1.504786
C13	H29	1.092145
C14	C17	1.397200
C15	C19	1.388206
C15	C20	1.384617
C15	C16	1.504786
C17	C21	1.377959
C18	C21	1.389171
C18	C25	1.383697
C18	C26	1.498232
C19	C24	1.381397
C20	C23	1.382540
C21	H31	1.082276
C22	C24	1.393374
C22	C23	1.390322
C25	H32	1.082388
C27	H34	1.089791
C27	H33	1.092497
C27	H35	1.087635

Total SCF energy

	Value	Units
Total Energy	-1995.65788547	Eh
Nuclear Repulsion	2640.13358820	Eh
Electronic Energy	-4635.79147367	Eh
One Electron Energy	-8001.56897067	Eh
Two Electron Energy	3365.77749700	Eh
Potential Energy	-3985.28554658	Eh
Kinetic Energy	1989.62766111	Eh
Virial Ratio	2.00303083
Dispersion correction	-0.016063661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.73477	15.32663	0.59186
y	-1.71475	0.61629	-1.09846
z	3.66581	-2.62976	1.03606
μ [Debye]			4.12237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.65788547	Eh
Final Single Point Energy	-1995.67394913
Nuclear Repulsion	2640.1335882	Eh
Dispersion correction	-0.016063661	Eh

Report data

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